Acetate → Imazethapyr

Reaction equation

[Br:27].[C:1]([NH2:2])(=[O:3])[C:4]([CH:5]([CH3:6])[CH3:7])([CH3:8])[NH:9][CH2:10][c:11]1[c:12]([C:13](=[O:14])[OH:15])[cH:16][c:17]([CH2:20][CH3:21])[cH:18][n:19]1.[CH3:23][C:24](=[O:25])[O-:26].[CH3:28][C:29](=[O:30])[OH:31].[Na+:22]>>[C:1]1(=[O:3])[NH:2][C:10]([c:11]2[c:12]([C:13](=[O:14])[OH:15])[cH:16][c:17]([CH2:20][CH3:21])[cH:18][n:19]2)=[N:9][C:4]1([CH:5]([CH3:6])[CH3:7])[CH3:8]

Participants

Reactant 5

HCID 175Acetate

HCID 176Acetic Acid

HCID 260Hydrogen Bromide

HCID 923Sodium Ion

HCID 146006872-{[(1-Carbamoyl-1,2-dimethylpropyl)amino]methyl}-5-ethylnicotinic acid

Product 1

HCID 54740Imazethapyr

Sources & evidence

ORD record: ord-80f890e1514041d29fb3ed7545538c61
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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